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OTAVA-ZINC01933152

 MMsINC code: MMs02569198
Type: Neutral
Formula: C25H32NO3+
SMILES:   [o+]1c2c(cccc2)c(N(CC(C)C)CC(C)C)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H32NO3/c1-17(2)15-26(16-18(3)4)21-14-24(29-22-10-8-7-9-20(21)22)19-11-12-23(27-5)25(13-19)28-6/h7-14,17-18H,15-16H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.535 g/mol  logS: -6.98931  SlogP: 6.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175859  Sterimol/B1: 2.29976  Sterimol/B2: 4.25207  Sterimol/B3: 8.01087
  Sterimol/B4: 8.57389  Sterimol/L: 16.1942 
 
 Surface and Volume Properties
  Accessible surface: 701.512  Positive charged surface: 503.053  Negative charged surface: 190.662  Volume: 414.25
  Hydrophobic surface: 590.876  Hydrophilic surface: 110.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.